[gmx-users] Output of mpi gromacs

Xavier Periole x.periole at chem.rug.nl
Mon Jul 19 10:57:24 CEST 2004

Tandia, Adama wrote:

> Dear ALL:
> I have installed a MPI version of Gromacs 3.2.
> When I run :
>        * grompp_d -f file.mdp -c file.gro -p file.top -o file.tpr -v*
> The output is file.tpr (for 1 node). Then I run:
>         * dmpirun -np 4 mdrun_d -s file.tpr -o file.trr -x file.xtc -e 
> file.edr -multi -v*
> And I will have 4 .trr, 4.xtc and 4.edr files.
> This does not look normal to me.
> Is there something that I did not do right? I want to have one for 
> each output from mdrun_d.
> How can I do that? I run MD of huge systems and the output files are 
> very big and are killing me.
Don;t know this option (-multi) but I do not think that the output files 
are going to
be cut into 4 outputs !! It looks tmore likely that the programm is 
doing 4 independant
simulations !!!



   Xavier Periole - Ph.D.

   Dept. of Biophysical Chemistry / MD Group 
   Univ. of Groningen
   Nijenborgh 4
   9747 AG Groningen
   The Netherlands

   Tel: +31-503634329
   Fax: +31-503634800
   email: x.periole at chem.rug.nl
   web-page: http://md.chem.rug.nl/~periole

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